(1R,2R,4R)-N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 462140
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c(onc1CCN(C(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2)C)C1CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C16H21N3O2/c1-19(16(20)13-9-10-2-3-12(13)8-10)7-6-14-17-15(21-18-14)11-4-5-11/h2-3,10-13H,4-9H2,1H3/t10-,12+,13-/m1/s1
• InChIKey: JNEGIBHNBQQOJK-KGYLQXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0257213
• LogD (pH = 7.4): 2.025722
• Log P: 2.025722
• 摩尔折射率: 80.5508 cm^3
• 极化性: 29.945318 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -1.89
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5